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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBE1PBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 2A"
1 2 no CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-133.185258
Energy at 298.15K-133.189446
HF Energy-133.185258
Nuclear repulsion energy65.125752
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3490 3353 0.39      
2 A' 3277 3149 2.98      
3 A' 3167 3043 3.16      
4 A' 3060 2940 44.21      
5 A' 1512 1453 10.71      
6 A' 1460 1403 3.38      
7 A' 1362 1309 33.37      
8 A' 1254 1205 7.82      
9 A' 1118 1074 22.22      
10 A' 996 957 10.79      
11 A' 486 467 11.86      
12 A" 1055 1013 0.04      
13 A" 828 795 11.52      
14 A" 677 650 97.50      
15 A" 529 508 6.24      

Unscaled Zero Point Vibrational Energy (zpe) 12134.5 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 11661.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/cc-pVTZ
ABC
2.11069 0.36958 0.31451

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
C2 1.148 -0.374 0.000
N3 -1.187 -0.135 0.000
H4 0.136 1.501 0.000
H5 2.136 0.067 0.000
H6 1.050 -1.452 0.000
H7 -1.904 0.589 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39291.30761.09472.16362.14171.9117
C21.39292.34692.13061.08151.08263.2002
N31.30762.34692.10353.32832.59551.0191
H41.09472.13062.10352.46043.09122.2341
H52.16361.08153.32832.46041.86744.0728
H62.14171.08262.59553.09121.86743.5903
H71.91173.20021.01912.23414.07283.5903

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.437 C1 C2 H6 119.276
C1 N3 H7 109.875 C2 C1 N3 120.668
C2 C1 H4 117.349 N3 C1 H4 121.983
H5 C2 H6 119.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.044      
2 C -0.199      
3 N -0.229      
4 H 0.073      
5 H 0.133      
6 H 0.129      
7 H 0.137      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.041 1.550 0.000 1.867
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.873 -2.734 0.000
y -2.734 -17.699 0.000
z 0.000 0.000 -20.194
Traceless
 xyz
x 2.074 -2.734 0.000
y -2.734 0.834 0.000
z 0.000 0.000 -2.907
Polar
3z2-r2-5.815
x2-y20.826
xy-2.734
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.843 -0.416 0.000
y -0.416 4.566 0.000
z 0.000 0.000 2.840


<r2> (average value of r2) Å2
<r2> 45.183
(<r2>)1/2 6.722

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-133.184569
Energy at 298.15K-133.188742
HF Energy-133.184569
Nuclear repulsion energy65.152397
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3436 3302 4.75      
2 A' 3259 3132 6.58      
3 A' 3151 3028 3.64      
4 A' 3115 2994 19.93      
5 A' 1495 1437 7.02      
6 A' 1454 1397 2.97      
7 A' 1389 1334 13.13      
8 A' 1243 1194 33.06      
9 A' 1147 1103 33.56      
10 A' 986 948 0.81      
11 A' 492 473 8.32      
12 A" 1080 1038 50.07      
13 A" 832 799 64.27      
14 A" 688 661 6.31      
15 A" 488 469 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 12127.0 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 11654.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/cc-pVTZ
ABC
1.97330 0.37299 0.31369

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 1.122 -0.379 0.000
N3 -1.250 0.064 0.000
H4 0.166 1.526 0.000
H5 2.124 0.029 0.000
H6 1.010 -1.458 0.000
H7 -1.286 -0.959 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39391.30741.09082.16532.15671.9059
C21.39392.41272.13151.08231.08452.4767
N31.30742.41272.03553.37432.72401.0231
H41.09082.13152.03552.46503.10082.8780
H52.16531.08233.37432.46501.85823.5505
H62.15671.08452.72403.10081.85822.3493
H71.90592.47671.02312.87803.55052.3493

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.455 C1 C2 H6 120.453
C1 N3 H7 109.122 C2 C1 N3 126.513
C2 C1 H4 117.634 N3 C1 H4 115.853
H5 C2 H6 118.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.047      
2 C -0.225      
3 N -0.240      
4 H 0.134      
5 H 0.127      
6 H 0.119      
7 H 0.133      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.096 -1.023 0.000 2.332
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.716 2.055 0.000
y 2.055 -16.261 0.000
z 0.000 0.000 -20.182
Traceless
 xyz
x -2.494 2.055 0.000
y 2.055 4.188 0.000
z 0.000 0.000 -1.693
Polar
3z2-r2-3.386
x2-y2-4.455
xy2.055
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.586 -0.187 0.000
y -0.187 4.666 0.000
z 0.000 0.000 2.859


<r2> (average value of r2) Å2
<r2> 45.068
(<r2>)1/2 6.713